8-(furan-3-ylmethyl)-2-[(5-methylpyrazin-2-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 843694
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: N1(C(=O)CCC2(C1)CN(Cc1cocc1)CCC2)Cc1ncc(nc1)C
• Canonical SMILES: O=C1CCC2(CN1Cc1cnc(cn1)C)CCCN(C2)Cc1cocc1
• InChI: InChI=1S/C20H26N4O2/c1-16-9-22-18(10-21-16)12-24-15-20(6-3-19(24)25)5-2-7-23(14-20)11-17-4-8-26-13-17/h4,8-10,13H,2-3,5-7,11-12,14-15H2,1H3
• InChIKey: GUWOHQICMPTPDB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(furan-3-ylmethyl)-2-[(5-methylpyrazin-2-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 8-(furan-3-ylmethyl)-2-[(5-methylpyrazin-2-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 8-(3-furylmethyl)-2-[(5-methylpyrazin-2-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.1329772
• LogD (pH = 7.4): -0.36202762
• Log P: 0.59730923
• 摩尔折射率: 98.4903 cm^3
• 极化性: 38.292606 Å^3
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.85
• LOG S: -2.51
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 4